MassBank Record: KO001193



 Isovaleric acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001193
RECORD_TITLE: Isovaleric acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I018

CH$NAME: 3-Methylbutanoate CH$NAME: Isovaleric acid CH$NAME: 3-Methylbutanoic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H10O2 CH$EXACT_MASS: 102.06808 CH$SMILES: CC(C)CC(O)=O CH$IUPAC: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) CH$LINK: CAS 503-74-2 CH$LINK: KEGG C08262 CH$LINK: NIKKAJI J2.605K CH$LINK: PUBCHEM SID:10461
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 101 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0900000000-d0f20bc9813dcba79e8b PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 72.700 44554.5 1 83.000 44554.5 1 100.900 163198183.0 999 //